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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:17:54 UTC
Update Date2023-02-21 17:28:52 UTC
HMDB IDHMDB0041605
Secondary Accession Numbers
  • HMDB41605
Metabolite Identification
Common NamePropyleneglycol diacetate
DescriptionPropyleneglycol diacetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Propyleneglycol diacetate is an acetic and fruity tasting compound. Based on a literature review very few articles have been published on Propyleneglycol diacetate.
Structure
Data?1677000532
Synonyms
ValueSource
Propyleneglycol diacetic acidGenerator
Chemical FormulaC7H12O4
Average Molecular Weight160.169
Monoisotopic Molecular Weight160.073558866
IUPAC Name1-(acetyloxy)propan-2-yl acetate
Traditional Namepropylene glycol diacetate
CAS Registry Number623-84-7
SMILES
CC(COC(C)=O)OC(C)=O
InChI Identifier
InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
InChI KeyMLHOXUWWKVQEJB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point190.00 to 191.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility100000 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP0.575 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility32.5 g/LALOGPS
logP0.77ALOGPS
logP0.09ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.28 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.59831661259
DarkChem[M-H]-132.16931661259
DeepCCS[M+H]+138.67730932474
DeepCCS[M-H]-135.77830932474
DeepCCS[M-2H]-172.96430932474
DeepCCS[M+Na]+147.91130932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-137.532859911
AllCCS[M+HCOO]-139.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyleneglycol diacetateCC(COC(C)=O)OC(C)=O1630.9Standard polar33892256
Propyleneglycol diacetateCC(COC(C)=O)OC(C)=O985.2Standard non polar33892256
Propyleneglycol diacetateCC(COC(C)=O)OC(C)=O1069.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyleneglycol diacetate EI-B (Non-derivatized)splash10-0006-9000000000-9c9bfe824be08f2b0b282017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyleneglycol diacetate CI-B (Non-derivatized)splash10-0udi-3900000000-b77b2b71ec78694c3e8d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyleneglycol diacetate EI-B (Non-derivatized)splash10-0006-9000000000-9c9bfe824be08f2b0b282018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyleneglycol diacetate CI-B (Non-derivatized)splash10-0udi-3900000000-b77b2b71ec78694c3e8d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyleneglycol diacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-8fa07333edd6306dd7f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyleneglycol diacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 10V, Positive-QTOFsplash10-0ik9-3900000000-72b064c977b7b23cb5d02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Positive-QTOFsplash10-0udi-6900000000-3f2378574c904dd6a9be2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Positive-QTOFsplash10-0btc-9100000000-77f4dd047c880b68072c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 10V, Negative-QTOFsplash10-0a4i-9700000000-ffa0220c66c3052b7edf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Negative-QTOFsplash10-0a4i-9100000000-beb341c71a0c3163710a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Negative-QTOFsplash10-0a4i-9000000000-824a7e644dd84d2784c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 10V, Positive-QTOFsplash10-0f6x-9300000000-e255c85a690f645336722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Positive-QTOFsplash10-052f-9100000000-ff720c3857c2e5bb38182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Positive-QTOFsplash10-0006-9000000000-caed9a755417717903062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 10V, Negative-QTOFsplash10-0a4i-9000000000-893b762a57fe003e13532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Negative-QTOFsplash10-0a4i-9000000000-d34237c0843ecf1a2d922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Negative-QTOFsplash10-0a4i-9000000000-5df0206d43b275e2172f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021760
KNApSAcK IDNot Available
Chemspider ID11698
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12198
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1049731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .